6-[2-(1-hydroxyethyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 766231
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: N1(C(=O)c2c(C1)nccc2)c1cc2nc(n(c2cc1)C)C(O)C
• Canonical SMILES: CC(c1nc2c(n1C)ccc(c2)N1Cc2c(C1=O)cccn2)O
• InChI: InChI=1S/C17H16N4O2/c1-10(22)16-19-13-8-11(5-6-15(13)20(16)2)21-9-14-12(17(21)23)4-3-7-18-14/h3-8,10,22H,9H2,1-2H3
• InChIKey: QNNIWIFNOXWVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(1-hydroxyethyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[2-(1-hydroxyethyl)-1-methyl-1,3-benzodiazol-5-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[2-(1-hydroxyethyl)-1-methyl-1H-benzimidazol-5-yl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.244226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89025587
• LogD (pH = 7.4): 0.92823046
• Log P: 0.92873865
• 摩尔折射率: 85.0269 cm^3
• 极化性: 33.520557 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.22
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2